Compound Detail
CHEMBL67813
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O=C1N(CC2CC2)[C@H](Cc2cccs2)[C@H](O)[C@@H](O)[C@@H](Cc2cccs2)N1CC1CC1
Basic Information
| ChEMBL ID | CHEMBL67813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWFKFFPLSALKEY-CZYKHXBRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
3.61
ALogP
5
HBA
2
HBD
64.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.04 | 8.04 | 9.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 9.1 | nM | 8.04 | Inhibitory activity against HIV protease | 8667359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8667359 | 10.1021/jm960083n | Human immunodeficiency virus type 1 protease | 2 |
| 8667359 | 10.1021/jm960083n | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine